Crystallography Open Database

Information card for entry 7234713

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Structure parameters

Chemical name	2,7-Bis(phenoxazin-10-yl)-9,9-dimethylthioxanthene-S,S-dioxide
Formula	C39 H28 N2 O4 S
Calculated formula	C39 H28 N2 O4 S
SMILES	S1(=O)(=O)c2ccc(N3c4c(Oc5c3cccc5)cccc4)cc2C(c2cc(N3c4c(Oc5c3cccc5)cccc4)ccc12)(C)C
Title of publication	Engineering the singlet-triplet energy splitting in a TADF molecule
Authors of publication	Paloma L. Santos; Jonathan S. Ward; Przemyslaw Data; Andrei S. Batsanov; Martin R. Bryce; Fernando B. Dias; Andrew P. Monkman
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	3815 - 3824
a	9.4809 ± 0.0004 Å
b	12.3964 ± 0.0005 Å
c	12.9136 ± 0.0005 Å
α	83.4164 ± 0.0014°
β	84.3822 ± 0.0014°
γ	75.5048 ± 0.0014°
Cell volume	1455.94 ± 0.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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